N-[[3-(morpholin-4-ylmethyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H54N8O8S — CID 156538254

About N-[[3-(morpholin-4-ylmethyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[[3-(morpholin-4-ylmethyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 156538254) has the molecular formula C48H54N8O8S and a molecular weight of 903.07 g/mol. Its IUPAC name is N-[[3-(morpholin-4-ylmethyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[[3-(morpholin-4-ylmethyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 156538254
• Molecular Formula: C48H54N8O8S
• Molecular Weight: 903.07 g/mol
• Exact Mass: 902.38
• IUPAC Name: N-[[3-(morpholin-4-ylmethyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C=C(C)c1ccccc1C1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)NC(CN4CCOCC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C48H54N8O8S/c1-31(2)38-6-3-4-7-39(38)41-8-5-15-55(41)35-26-48(27-35)12-16-54(17-13-48)34-9-10-40(43(23-34)64-36-22-32-11-14-49-46(32)50-28-36)47(57)52-65(60,61)37-24-42(56(58)59)45-44(25-37)63-30-33(51-45)29-53-18-20-62-21-19-53/h3-4,6-7,9-11,14,22-25,28,33,35,41,51H,1,5,8,12-13,15-21,26-27,29-30H2,2H3,(H,49,50)(H,52,57)
• InChIKey: DFTXVLKYJVDTRV-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 184.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.07
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(morpholin-4-ylmethyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[[3-(morpholin-4-ylmethyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 156538254) is N-[[3-(morpholin-4-ylmethyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[[3-(morpholin-4-ylmethyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[[3-(morpholin-4-ylmethyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C=C(C)c1ccccc1C1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)NC(CN4CCOCC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

What is the InChIKey of N-[[3-(morpholin-4-ylmethyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is DFTXVLKYJVDTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N8O8S/c1-31(2)38-6-3-4-7-39(38)41-8-5-15-55(41)35-26-48(27-35)12-16-54(17-13-48)34-9-10-40(43(23-34)64-36-22-32-11-14-49-46(32)50-28-36)47(57)52-65(60,61)37-24-42(56(58)59)45-44(25-37)63-30-33(51-45)29-53-18-20-62-21-19-53/h3-4,6-7,9-11,14,22-25,28,33,35,41,51H,1,5,8,12-13,15-21,26-27,29-30H2,2H3,(H,49,50)(H,52,57).

What are the key properties of N-[[3-(morpholin-4-ylmethyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[[3-(morpholin-4-ylmethyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 903.07 g/mol, XLogP of 7.51, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(morpholin-4-ylmethyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 156538254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).